PubChemLite - Notoginsenoside r10 (C30H50O9)

Structural Information

Molecular Formula

SMILES

CC(=O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C

InChI

InChI=1S/C30H50O9/c1-14(32)15-7-10-29(5)21(15)16(33)11-19-28(4)9-8-20(34)27(2,3)25(28)17(12-30(19,29)6)38-26-24(37)23(36)22(35)18(13-31)39-26/h15-26,31,33-37H,7-13H2,1-6H3

InChIKey

MFXYPCMYAZAZDX-UHFFFAOYSA-N

Compound name

1-[3,12-dihydroxy-4,4,8,10,14-pentamethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	555.35274	230.5
[M+Na]+	577.33468	233.2
[M-H]-	553.33818	229.6
[M+NH4]+	572.37928	242.8
[M+K]+	593.30862	231.3
[M+H-H2O]+	537.34272	227.8
[M+HCOO]-	599.34366	222.6
[M+CH3COO]-	613.35931	248.8
[M+Na-2H]-	575.32013	225.5
[M]+	554.34491	225.9
[M]-	554.34601	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.35274

230.5

[M+Na]+

577.33468

233.2

[M-H]-

553.33818

229.6

[M+NH4]+

572.37928

242.8

[M+K]+

593.30862

231.3

[M+H-H2O]+

537.34272

227.8

[M+HCOO]-

599.34366

222.6

[M+CH3COO]-

613.35931

248.8

[M+Na-2H]-

575.32013

225.5

[M]+

554.34491

225.9

[M]-

554.34601

225.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Notoginsenoside r10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe